tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate

C36H39BrN4O6 — CID 161252198

IUPACtert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)c1cccc(CBr)n1.Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)n1
InChIInChI=1S/C18H19BrN2O3.C18H20N2O3/c1-18(2,3)24-17(23)21(15-11-7-10-14(12-19)20-15)16(22)13-8-5-4-6-9-13;1-13-9-8-12-15(19-13)20(17(22)23-18(2,3)4)16(21)14-10-6-5-7-11-14/h4-11H,12H2,1-3H3;5-12H,1-4H3
InChIKeyVBKLFJOXYRVNRO-UHFFFAOYSA-N
MW703.63 g/mol
LogP8.53
Rot. Bonds5

About tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate

tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate (PubChem CID 161252198) has the molecular formula C36H39BrN4O6 and a molecular weight of 703.63 g/mol. Its IUPAC name is tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate
PubChem CID161252198
Molecular FormulaC36H39BrN4O6
Molecular Weight703.63 g/mol
Exact Mass702.21
IUPAC Nametert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)c1cccc(CBr)n1.Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)n1
InChIInChI=1S/C18H19BrN2O3.C18H20N2O3/c1-18(2,3)24-17(23)21(15-11-7-10-14(12-19)20-15)16(22)13-8-5-4-6-9-13;1-13-9-8-12-15(19-13)20(17(22)23-18(2,3)4)16(21)14-10-6-5-7-11-14/h4-11H,12H2,1-3H3;5-12H,1-4H3
InChIKeyVBKLFJOXYRVNRO-UHFFFAOYSA-N
XLogP8.53
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.63
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate (CID 161252198) is tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate is CC(C)(C)OC(=O)N(C(=O)c1ccccc1)c1cccc(CBr)n1.Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)n1.
What is the InChIKey of tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate?
The InChIKey is VBKLFJOXYRVNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3.C18H20N2O3/c1-18(2,3)24-17(23)21(15-11-7-10-14(12-19)20-15)16(22)13-8-5-4-6-9-13;1-13-9-8-12-15(19-13)20(17(22)23-18(2,3)4)16(21)14-10-6-5-7-11-14/h4-11H,12H2,1-3H3;5-12H,1-4H3.
What are the key properties of tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate?
tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate has a molecular weight of 703.63 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate is sourced from PubChem (CID 161252198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).